3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid

C9H8O5 — CID 71354565

IUPAC3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C9H8O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1-4,10,13-14H,(H,11,12)
InChIKeyRHGWNBSOWGUGPA-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.90
Rot. Bonds2

About 3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid

3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid (PubChem CID 71354565) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
PubChem CID71354565
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C9H8O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1-4,10,13-14H,(H,11,12)
InChIKeyRHGWNBSOWGUGPA-UHFFFAOYSA-N
XLogP0.90
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 54583307
3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid
CID 91065425
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 10106055
3-(2-carboxyethenyl)-2-hydroxybenzoic acid
CID 54227521
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
3-(3-chloro-2-ethyl-4-hydroxyphenyl)prop-2-enoic acid
CID 67389281
(E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 131673813
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
(E)-3-[2-[(2-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 67513277
3-(8-hydroxyquinolin-5-yl)prop-2-enoic acid
CID 175924334
3-(2,4-dihydroxyphenyl)prop-2-enoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 175310617

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid (CID 71354565) is 3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid is O=C(O)C=Cc1ccc(O)c(O)c1O.
What is the InChIKey of 3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid?
The InChIKey is RHGWNBSOWGUGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1-4,10,13-14H,(H,11,12).
What are the key properties of 3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid?
3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid has a molecular weight of 196.16 g/mol, XLogP of 0.90, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 71354565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).